69782632
  -OEChem-05132408282D

 54 55  0     1  0  0  0  0  0999 V2000
    4.4642    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.5372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    8.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    8.3843    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4003    9.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    8.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    6.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    7.8843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4003    8.3843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5182    6.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    7.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    9.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    9.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    7.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    7.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    6.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    6.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    6.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    6.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    9.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    7.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    8.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    6.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    6.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    7.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    8.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153    5.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136    5.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    6.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284    6.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372    9.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    9.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    9.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   10.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   10.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    9.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    5.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    5.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    5.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    9.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   10.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    9.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    7.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    6.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    2.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 20  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  6  0  0  0
 11 13  1  0  0  0  0
 11 29  1  6  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69782632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgAQAAAADCzBngYz9vfIFACgAyZiZACCiCkhIqABmKA+7JiNbqLE+NuUNCpu0BvK6Cew0BMOIEABAgACQABAgAIEAASAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-4-quinazolinamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-2<I>H</I>-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-yl]amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N5O2.2ClH/c1-24-15-9-11-13(10-16(15)25-2)21-18(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23;;/h9-10,12,14,20H,3-8H2,1-2H3,(H2,19,21,22);2*1H/t12-,14+;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
XYYHXGDCIAEBKA-CIKMBUIBSA-N

> <PUBCHEM_EXACT_MASS>
415.1541805

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27Cl2N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCNC4C3CCCC4)N)OC.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN[C@@H]4[C@H]3CCCC4)N)OC.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.1541805

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  28  6
11  29  6
19  21  8
19  22  8
20  21  8
21  23  8
22  24  8
23  25  8
24  25  8
7  18  8
7  19  8
8  18  8
8  20  8

$$$$